Microscopic Theory of the Phase Transformation and Lattice Dynamics of Si

Yin, Ming; Cohen, Marvin L.

doi:10.1103/physrevlett.45.1004

Cited by 508 publications

(92 citation statements)

References 32 publications

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“…With this choice of parameters, energy differences were found to converge to within 0.01 eV in selected test cases. The equilibrium bond length and cohesive energy of bulk Si were calculated to be 2.36Å and 4.55 eV/atom respectively (the corresponding experimental values are 2.35Å and 4.63 eV/atom [20]). Molecular dynamical simulations [21] are performed as above, with a decreased plane wave energy cut-off of 300 eV and a time step of 1.5 fs.…”

Section: Methodsmentioning

confidence: 99%

Stress development and impurity segregation during oxidation of the Si(100) surface

2007

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We have studied the segregation of P and B impurities during oxidation of the Si(100) surface by means of combined static and dynamical first-principles simulations based on density functional theory. In the bare surface, dopants segregate to chemically stable surface sites or to locally compressed subsurface sites. Surface oxidation is accompanied by development of tensile surface stress up to 2.9 N/m at a coverage of 1.5 monolayers of oxygen and by formation of oxidised Si species with charges increasing approximately linearly with the number of neighbouring oxygen atoms. Substitutional P and B defects are energetically unstable within the native oxide layer, and are preferentially located at or beneath the Si/SiO x interface. Consistently, first-principles molecular dynamics simulations of native oxide formation on doped surfaces reveal that dopants avoid the formation of P-O and B-O bonds, suggesting a surface oxidation mechanism whereby impurities remain trapped at the Si/SiO x interface. This seems to preclude a direct influence of impurities on the surface electrostatics and, hence, on the interactions with an external environment.

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Section: Methodsmentioning

confidence: 99%

Stress development and impurity segregation during oxidation of the Si(100) surface

2007

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“…From these slopes A g , the gap closure would be expected to occur at about p = 100 GPa for typical semiconductors. In reality, most tetrahedrally coordinated semiconductors are transformed to other metallic structures, such as the β-Sn structure, before the gap closure occurs [118,119]. Crystals with a low coordination number become unstable at high pressures, unless their bonds are very strong.…”

Section: Gap Problemmentioning

confidence: 99%

Electronic structures and mechanical properties of boron and boron-rich crystals (Part I)

Shirai

2010

J. Superhard Mater.

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“…The deformation microstructure consists of twin bands and planar ribbons of hexagonal Si radiating from the area of the indent (6). Although at high pressures silicon forms in several different crystal structures, only the diamond-cubic structure is stable at atmospheric pressure (9,10). Thus the diamond-hexagonal structure that forms during hot indentation of single crystals is a metastable modification.…”

Section: Introductionmentioning

confidence: 99%